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ACROSORGANICS-ZINC02581166

 MMsINC code: MMs00014791
Type: Neutral
Formula: C4H7NO
SMILES:   OC(CC#N)C
InChI:   InChI=1/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.70602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.106 g/mol  logS: 0.0255  SlogP: 0.280884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175845  Sterimol/B1: 2.64767  Sterimol/B2: 2.71908  Sterimol/B3: 2.82943
  Sterimol/B4: 3.8455  Sterimol/L: 9.00872 
 
 Surface and Volume Properties
  Accessible surface: 258.791  Positive charged surface: 172.563  Negative charged surface: 86.2275  Volume: 92
  Hydrophobic surface: 113.438  Hydrophilic surface: 145.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.